#------------------------------------------------------------------------------
#$Date: 2023-04-06 01:57:12 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712747
loop_
_publ_author_name
'Vasanthakumar, Aathith'
'Gray, Novan A. G.'
'Franko, Christopher J.'
'Murphy, Maia C.'
'Emslie, David J. H.'
_publ_section_title
;
 Group 3 dialkyl complexes of a rigid monoanionic NNN-donor pincer ligand:
 synthesis, structures, unexpected reactivity with
 CPh₃⁺, and hydroamination catalysis.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00530e
_journal_year                    2023
_chemical_formula_moiety         'C43 H70 N7 Sc Si2, 1.25[C7H8]'
_chemical_formula_sum            'C51.75 H80 N7 Sc Si2'
_chemical_formula_weight         901.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                94.046(11)
_cell_angle_beta                 93.705(9)
_cell_angle_gamma                110.899(10)
_cell_formula_units_Z            4
_cell_length_a                   14.651(6)
_cell_length_b                   16.119(8)
_cell_length_c                   25.584(10)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.562
_cell_measurement_theta_min      2.204
_cell_volume                     5604(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            206154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.414
_diffrn_reflns_theta_min         1.359
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0521 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.9137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         30756
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+2.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19906
_reflns_number_total             30756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00530e2.cif
_cod_data_source_block           AII2ScR2
_cod_database_code               7712747
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2B-C40A \\sim C40A-Si2A
 with sigma of 0.002
 C41A-Si2A \\sim Si2A-C43A \\sim C41B-Si2B \\sim Si2B-C43B \\sim C42B-Si2B
\\sim C42A-Si2A
 with sigma of 0.002
 C41A-C43A \\sim C43A-C42A \\sim C42A-C41A \\sim C41B-C43B \\sim C43B-C42B
\\sim C42B-C41B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(Si2B) = Uanis(Si2A)
Uanis(C42A) = Uanis(C43B)
Uanis(C42B) = Uanis(C41A)
Uanis(C43A) = Uanis(C41B)
4. Others
 Sof(Si2B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(Si2A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C30(H30), C33(H33), C21A(H21A), C24A(H24A), C30A(H30A),
 C33A(H33A)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36C,H36D), C40(H40C,H40D), C36A(H36A,H36B), C40A(H40A,H40B)
5.c Me refined with riding coordinates:
 C17A(H17A,H17B,H17C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C19(H19), C20(H20), C28(H28), C29(H29),
 C1A(H1A), C3A(H3A), C6A(H6A), C8A(H8A), C19A(H19A), C20A(H20A), C28A(H28A),
 C29A(H29A)
5.e Idealised Me refined as rotating group:
 C14(H14D,H14E,H14F), C15(H15D,H15E,H15F), C16(H16D,H16E,H16F), C17(H17D,H17E,
 H17F), C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C25(H25D,H25E,H25F), C26(H26D,
 H26E,H26F), C31(H31D,H31E,H31F), C32(H32E,H32F,H32D), C34(H34D,H34E,H34F),
 C35(H35D,H35E,H35F), C37(H37D,H37E,H37F), C38(H38D,H38E,H38F), C39(H39D,H39E,
 H39F), C41(H41G,H41H,H41I), C42(H42G,H42H,H42I), C43(H43G,H43H,H43I),
 C14A(H14A,H14C,H14B), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C22A(H22A,
 H22B,H22C), C23A(H23A,H23B,H23C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C),
 C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C35A(H35A,
 H35B,H35C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C),
 C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C41B(H41D,
 H41E,H41F), C42B(H42D,H42E,H42F), C43B(H43D,H43E,H43F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 255 electrons were 
found in a volume of 1452Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[C7H8] per Asymmetric Unit 
which account for 250 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.50431(3) 0.36708(2) 0.66780(2) 0.02163(8) Uani 1 1 d . . . . .
Si1 Si 0.27457(4) 0.40057(4) 0.62837(2) 0.03305(13) Uani 1 1 d . . . . .
Si2 Si 0.72019(5) 0.52491(4) 0.62338(2) 0.03593(14) Uani 1 1 d . . . . .
N1 N 0.58881(11) 0.29466(9) 0.69836(6) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.48239(12) 0.24961(10) 0.60849(6) 0.0240(3) Uani 1 1 d . . . . .
N3 N 0.54923(11) 0.41670(9) 0.75346(6) 0.0221(3) Uani 1 1 d . . . . .
N4 N 0.32547(12) 0.15258(11) 0.56276(6) 0.0305(4) Uani 1 1 d . . . . .
N5 N 0.42526(13) 0.24756(10) 0.51680(6) 0.0284(3) Uani 1 1 d . . . . .
N6 N 0.43324(11) 0.43821(10) 0.81304(6) 0.0241(3) Uani 1 1 d . . . . .
N7 N 0.52603(12) 0.55494(10) 0.77834(6) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.66607(16) 0.10946(13) 0.64834(8) 0.0307(4) Uani 1 1 d . . . . .
H1 H 0.708433 0.080423 0.657634 0.037 Uiso 1 1 calc R U . . .
C2 C 0.60782(17) 0.08173(13) 0.60061(8) 0.0324(4) Uani 1 1 d . . . . .
C3 C 0.54443(15) 0.12641(12) 0.58659(7) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.504282 0.107952 0.555069 0.033 Uiso 1 1 calc R U . . .
C4 C 0.54095(14) 0.19802(11) 0.61932(7) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.60984(13) 0.37921(11) 0.78080(7) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.64751(13) 0.40118(12) 0.83360(7) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.632178 0.443554 0.854048 0.028 Uiso 1 1 calc R U . . .
C7 C 0.70839(14) 0.36002(12) 0.85625(7) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.73341(14) 0.29898(12) 0.82433(7) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.775254 0.273074 0.838934 0.032 Uiso 1 1 calc R U . . .
C9 C 0.73083(14) 0.21245(12) 0.73487(7) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.66302(14) 0.18030(12) 0.68317(7) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.60061(13) 0.22471(11) 0.66827(7) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.63385(13) 0.31457(11) 0.74960(7) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.69763(13) 0.27524(11) 0.77090(7) 0.0225(4) Uani 1 1 d . . . . .
C14 C 0.6133(2) 0.00677(15) 0.56302(9) 0.0453(6) Uani 1 1 d . . . . .
H14D H 0.642026 0.030775 0.532129 0.068 Uiso 1 1 calc R U . . .
H14E H 0.548370 -0.036147 0.553166 0.068 Uiso 1 1 calc R U . . .
H14F H 0.652888 -0.021691 0.580001 0.068 Uiso 1 1 calc R U . . .
C15 C 0.73219(18) 0.13152(13) 0.76395(8) 0.0380(5) Uani 1 1 d . . . . .
H15D H 0.755412 0.094191 0.741806 0.057 Uiso 1 1 calc R U . . .
H15E H 0.667012 0.097827 0.772066 0.057 Uiso 1 1 calc R U . . .
H15F H 0.774995 0.152495 0.795960 0.057 Uiso 1 1 calc R U . . .
C16 C 0.83592(16) 0.26515(15) 0.72142(9) 0.0405(5) Uani 1 1 d . . . . .
H16D H 0.878803 0.287068 0.753356 0.061 Uiso 1 1 calc R U . . .
H16E H 0.835576 0.314517 0.702603 0.061 Uiso 1 1 calc R U . . .
H16F H 0.858666 0.226625 0.699958 0.061 Uiso 1 1 calc R U . . .
C17 C 0.74384(17) 0.38045(15) 0.91468(8) 0.0358(5) Uani 1 1 d . . . . .
H17D H 0.750335 0.440464 0.926128 0.054 Uiso 1 1 calc R U . . .
H17E H 0.806329 0.374113 0.920434 0.054 Uiso 1 1 calc R U . . .
H17F H 0.697209 0.339629 0.934287 0.054 Uiso 1 1 calc R U . . .
C18 C 0.41568(14) 0.21817(12) 0.56555(7) 0.0257(4) Uani 1 1 d . . . . .
C19 C 0.34034(17) 0.19969(14) 0.48401(8) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.328243 0.206867 0.448805 0.044 Uiso 1 1 calc R U . . .
C20 C 0.27930(17) 0.14148(14) 0.51236(8) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.217010 0.100818 0.500406 0.045 Uiso 1 1 calc R U . . .
C21 C 0.28500(17) 0.09947(14) 0.60642(8) 0.0375(5) Uani 1 1 d . . . . .
H21 H 0.331148 0.124119 0.638009 0.045 Uiso 1 1 calc R U . . .
C22 C 0.18685(18) 0.10615(18) 0.61794(10) 0.0515(6) Uani 1 1 d . . . . .
H22D H 0.194368 0.167830 0.623745 0.077 Uiso 1 1 calc R U . . .
H22E H 0.165416 0.077035 0.648804 0.077 Uiso 1 1 calc R U . . .
H22F H 0.139004 0.077793 0.588519 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2766(2) 0.00301(15) 0.59299(10) 0.0515(6) Uani 1 1 d . . . . .
H23D H 0.229764 -0.023137 0.562886 0.077 Uiso 1 1 calc R U . . .
H23E H 0.255397 -0.030385 0.622426 0.077 Uiso 1 1 calc R U . . .
H23F H 0.339443 0.001922 0.585219 0.077 Uiso 1 1 calc R U . . .
C24 C 0.51649(16) 0.31374(13) 0.50104(8) 0.0332(5) Uani 1 1 d . . . . .
H24 H 0.553965 0.350902 0.532827 0.040 Uiso 1 1 calc R U . . .
C25 C 0.57908(19) 0.26590(15) 0.47680(9) 0.0439(5) Uani 1 1 d . . . . .
H25D H 0.597442 0.232549 0.502433 0.066 Uiso 1 1 calc R U . . .
H25E H 0.637077 0.309074 0.465837 0.066 Uiso 1 1 calc R U . . .
H25F H 0.542060 0.225992 0.446887 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4930(2) 0.37446(16) 0.46362(10) 0.0505(6) Uani 1 1 d . . . . .
H26D H 0.463171 0.340596 0.430559 0.076 Uiso 1 1 calc R U . . .
H26E H 0.552530 0.422008 0.458113 0.076 Uiso 1 1 calc R U . . .
H26F H 0.448645 0.399012 0.478625 0.076 Uiso 1 1 calc R U . . .
C27 C 0.50720(13) 0.46664(12) 0.78136(7) 0.0220(4) Uani 1 1 d . . . . .
C28 C 0.46235(15) 0.58123(13) 0.80776(8) 0.0297(4) Uani 1 1 d . . . . .
H28 H 0.459783 0.638127 0.811757 0.036 Uiso 1 1 calc R U . . .
C29 C 0.40546(15) 0.50934(12) 0.82923(7) 0.0275(4) Uani 1 1 d . . . . .
H29 H 0.356401 0.507355 0.850971 0.033 Uiso 1 1 calc R U . . .
C30 C 0.39264(15) 0.34765(12) 0.83050(8) 0.0279(4) Uani 1 1 d . . . . .
H30 H 0.424415 0.310544 0.813115 0.033 Uiso 1 1 calc R U . . .
C31 C 0.28272(16) 0.30517(15) 0.81513(9) 0.0395(5) Uani 1 1 d . . . . .
H31D H 0.259321 0.244642 0.823881 0.059 Uiso 1 1 calc R U . . .
H31E H 0.269584 0.305842 0.777944 0.059 Uiso 1 1 calc R U . . .
H31F H 0.249847 0.338184 0.833859 0.059 Uiso 1 1 calc R U . . .
C32 C 0.41709(17) 0.35326(14) 0.88981(8) 0.0352(5) Uani 1 1 d . . . . .
H32E H 0.393327 0.395126 0.907281 0.053 Uiso 1 1 calc R U . . .
H32F H 0.486930 0.372653 0.897691 0.053 Uiso 1 1 calc R U . . .
H32D H 0.386412 0.295531 0.901794 0.053 Uiso 1 1 calc R U . . .
C33 C 0.61387(15) 0.61540(12) 0.75600(8) 0.0297(4) Uani 1 1 d . . . . .
H33 H 0.631477 0.580689 0.728072 0.036 Uiso 1 1 calc R U . . .
C34 C 0.59098(19) 0.69027(14) 0.73192(9) 0.0418(5) Uani 1 1 d . . . . .
H34D H 0.532990 0.665286 0.707665 0.063 Uiso 1 1 calc R U . . .
H34E H 0.645164 0.723997 0.713598 0.063 Uiso 1 1 calc R U . . .
H34F H 0.580350 0.728753 0.759300 0.063 Uiso 1 1 calc R U . . .
C35 C 0.69960(16) 0.65069(15) 0.79901(9) 0.0391(5) Uani 1 1 d . . . . .
H35D H 0.682283 0.682235 0.827605 0.059 Uiso 1 1 calc R U . . .
H35E H 0.756257 0.690401 0.784894 0.059 Uiso 1 1 calc R U . . .
H35F H 0.714112 0.601593 0.811560 0.059 Uiso 1 1 calc R U . . .
C36 C 0.34383(15) 0.35331(15) 0.67190(8) 0.0339(4) Uani 1 1 d . . . . .
H36C H 0.306368 0.289691 0.669049 0.041 Uiso 1 1 calc R U . . .
H36D H 0.339844 0.376237 0.707422 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2987(2) 0.38712(18) 0.55727(9) 0.0509(6) Uani 1 1 d . . . . .
H37D H 0.367804 0.414109 0.554222 0.076 Uiso 1 1 calc R U . . .
H37E H 0.264101 0.415624 0.536288 0.076 Uiso 1 1 calc R U . . .
H37F H 0.276402 0.324780 0.545123 0.076 Uiso 1 1 calc R U . . .
C38 C 0.13628(17) 0.34813(16) 0.62736(10) 0.0463(6) Uani 1 1 d . . . . .
H38D H 0.114344 0.287494 0.611797 0.069 Uiso 1 1 calc R U . . .
H38E H 0.106336 0.381142 0.607053 0.069 Uiso 1 1 calc R U . . .
H38F H 0.118090 0.349186 0.662709 0.069 Uiso 1 1 calc R U . . .
C39 C 0.31568(18) 0.52486(15) 0.64861(10) 0.0455(6) Uani 1 1 d . . . . .
H39D H 0.305775 0.534491 0.684929 0.068 Uiso 1 1 calc R U . . .
H39E H 0.278043 0.550054 0.627189 0.068 Uiso 1 1 calc R U . . .
H39F H 0.384038 0.552942 0.643966 0.068 Uiso 1 1 calc R U . . .
C40 C 0.58602(15) 0.48690(12) 0.62563(7) 0.0281(4) Uani 1 1 d . . . . .
H40C H 0.556794 0.474885 0.589478 0.034 Uiso 1 1 calc R U . . .
H40D H 0.571852 0.537052 0.641237 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7752(2) 0.6414(2) 0.60249(12) 0.0728(10) Uani 1 1 d . . . . .
H41G H 0.742694 0.644218 0.569228 0.109 Uiso 1 1 calc R U . . .
H41H H 0.843870 0.655573 0.599170 0.109 Uiso 1 1 calc R U . . .
H41I H 0.766922 0.683447 0.628463 0.109 Uiso 1 1 calc R U . . .
C42 C 0.7512(2) 0.4475(3) 0.57552(14) 0.0883(13) Uani 1 1 d . . . . .
H42G H 0.724416 0.387732 0.585278 0.132 Uiso 1 1 calc R U . . .
H42H H 0.821171 0.465643 0.576044 0.132 Uiso 1 1 calc R U . . .
H42I H 0.723725 0.449558 0.540740 0.132 Uiso 1 1 calc R U . . .
C43 C 0.78793(17) 0.52672(18) 0.68839(9) 0.0464(6) Uani 1 1 d . . . . .
H43G H 0.782457 0.572423 0.712759 0.070 Uiso 1 1 calc R U . . .
H43H H 0.855869 0.538842 0.683877 0.070 Uiso 1 1 calc R U . . .
H43I H 0.760172 0.469822 0.701847 0.070 Uiso 1 1 calc R U . . .
Sc1A Sc 0.25822(3) 0.78845(2) 0.83942(2) 0.02864(9) Uani 1 1 d . . . . .
Si1A Si 0.09839(5) 0.82779(4) 0.73588(3) 0.04171(16) Uani 1 1 d . . . . .
N1A N 0.36540(12) 0.74666(10) 0.87769(6) 0.0260(3) Uani 1 1 d . . . . .
N2A N 0.40563(13) 0.87150(10) 0.81479(6) 0.0304(4) Uani 1 1 d . . . . .
N3A N 0.18043(12) 0.65125(10) 0.86266(6) 0.0285(3) Uani 1 1 d . . . . .
N4A N 0.43601(14) 0.93141(10) 0.72984(6) 0.0315(4) Uani 1 1 d . . . . .
N5A N 0.43932(13) 1.02482(10) 0.79648(6) 0.0313(4) Uani 1 1 d . . . . .
N6A N 0.05144(12) 0.53771(11) 0.80421(7) 0.0301(4) Uani 1 1 d . . . . .
N7A N 0.00497(13) 0.60006(11) 0.87054(7) 0.0319(4) Uani 1 1 d . . . . .
C1A C 0.63718(15) 0.81641(13) 0.89242(8) 0.0320(4) Uani 1 1 d . . . . .
H1A H 0.686972 0.803407 0.910293 0.038 Uiso 1 1 calc R U . . .
C2A C 0.66181(16) 0.88064(14) 0.85661(8) 0.0353(5) Uani 1 1 d . . . . .
C3A C 0.58618(16) 0.90060(13) 0.83039(8) 0.0326(4) Uani 1 1 d . . . . .
H3A H 0.601821 0.943926 0.806883 0.039 Uiso 1 1 calc R U . . .
C4A C 0.48823(15) 0.85700(12) 0.83877(7) 0.0278(4) Uani 1 1 d . . . . .
C5A C 0.23713(14) 0.61458(12) 0.89396(7) 0.0238(4) Uani 1 1 d . . . . .
C6A C 0.20346(14) 0.53306(12) 0.91562(7) 0.0248(4) Uani 1 1 d . . . . .
H6A H 0.137674 0.496361 0.909236 0.030 Uiso 1 1 calc R U . . .
C7A C 0.26825(14) 0.50592(12) 0.94705(7) 0.0255(4) Uani 1 1 d . . . . .
C8A C 0.36664(14) 0.56122(12) 0.95625(7) 0.0251(4) Uani 1 1 d . . . . .
H8A H 0.409000 0.543703 0.977558 0.030 Uiso 1 1 calc R U . . .
C9A C 0.51094(15) 0.70773(13) 0.94619(7) 0.0289(4) Uani 1 1 d . . . . .
C10A C 0.53932(14) 0.77078(12) 0.90227(7) 0.0265(4) Uani 1 1 d . . . . .
C11A C 0.46504(14) 0.79029(11) 0.87443(7) 0.0254(4) Uani 1 1 d . . . . .
C12A C 0.33853(13) 0.66918(11) 0.90293(7) 0.0223(4) Uani 1 1 d . . . . .
C13A C 0.40381(14) 0.64293(12) 0.93420(7) 0.0232(4) Uani 1 1 d . . . . .
C14A C 0.76813(18) 0.92775(18) 0.84626(11) 0.0519(6) Uani 1 1 d . . . . .
H14A H 0.777160 0.909820 0.810985 0.078 Uiso 1 1 calc R U . . .
H14C H 0.810266 0.912011 0.870735 0.078 Uiso 1 1 calc R U . . .
H14B H 0.784100 0.991151 0.850540 0.078 Uiso 1 1 calc R U . . .
C15A C 0.58135(16) 0.65742(16) 0.95381(10) 0.0430(6) Uani 1 1 d . . . . .
H15A H 0.577636 0.620351 0.922082 0.064 Uiso 1 1 calc R U . . .
H15B H 0.563263 0.620883 0.982279 0.064 Uiso 1 1 calc R U . . .
H15C H 0.647214 0.699533 0.961844 0.064 Uiso 1 1 calc R U . . .
C16A C 0.51682(18) 0.76691(15) 0.99784(8) 0.0431(6) Uani 1 1 d . . . . .
H16A H 0.583522 0.806255 1.007316 0.065 Uiso 1 1 calc R U . . .
H16B H 0.494457 0.729579 1.025555 0.065 Uiso 1 1 calc R U . . .
H16C H 0.476102 0.801471 0.992587 0.065 Uiso 1 1 calc R U . . .
C17A C 0.23048(16) 0.41760(13) 0.97080(9) 0.0344(5) Uani 1 1 d . . . . .
H17A H 0.161499 0.388406 0.960456 0.052 Uiso 1 1 calc R U . . .
H17B H 0.264743 0.380305 0.958483 0.052 Uiso 1 1 calc R U . . .
H17C H 0.241337 0.428244 1.008487 0.052 Uiso 1 1 calc R U . . .
C18A C 0.42644(15) 0.93821(12) 0.78232(7) 0.0287(4) Uani 1 1 d . . . . .
C19A C 0.45824(16) 1.07212(13) 0.75266(8) 0.0328(4) Uani 1 1 d . . . . .
H19A H 0.470273 1.132686 0.751915 0.039 Uiso 1 1 calc R U . . .
C20A C 0.45607(16) 1.01484(12) 0.71166(8) 0.0309(4) Uani 1 1 d . . . . .
H20A H 0.466137 1.028365 0.677258 0.037 Uiso 1 1 calc R U . . .
C21A C 0.43229(19) 0.84926(14) 0.69842(8) 0.0414(5) Uani 1 1 d . . . . .
H21A H 0.414744 0.800514 0.721123 0.050 Uiso 1 1 calc R U . . .
C22A C 0.3533(2) 0.82450(17) 0.65217(10) 0.0524(6) Uani 1 1 d . . . . .
H22A H 0.292687 0.823807 0.664625 0.079 Uiso 1 1 calc R U . . .
H22B H 0.344494 0.766455 0.635634 0.079 Uiso 1 1 calc R U . . .
H22C H 0.373145 0.867640 0.627113 0.079 Uiso 1 1 calc R U . . .
C23A C 0.5334(2) 0.86211(16) 0.68118(9) 0.0484(6) Uani 1 1 d . . . . .
H23A H 0.552653 0.910358 0.659344 0.073 Uiso 1 1 calc R U . . .
H23B H 0.531522 0.808320 0.661670 0.073 Uiso 1 1 calc R U . . .
H23C H 0.580023 0.875782 0.711650 0.073 Uiso 1 1 calc R U . . .
C24A C 0.43965(18) 1.06139(13) 0.85149(8) 0.0384(5) Uani 1 1 d . . . . .
H24A H 0.408696 1.011012 0.871739 0.046 Uiso 1 1 calc R U . . .
C25A C 0.3791(3) 1.12018(18) 0.85300(11) 0.0630(8) Uani 1 1 d . . . . .
H25A H 0.413405 1.174826 0.838449 0.095 Uiso 1 1 calc R U . . .
H25B H 0.368469 1.133246 0.888784 0.095 Uiso 1 1 calc R U . . .
H25C H 0.317043 1.089800 0.832720 0.095 Uiso 1 1 calc R U . . .
C26A C 0.5447(2) 1.10941(19) 0.87603(10) 0.0616(8) Uani 1 1 d . . . . .
H26A H 0.580197 1.069683 0.873311 0.092 Uiso 1 1 calc R U . . .
H26B H 0.544214 1.128147 0.912437 0.092 Uiso 1 1 calc R U . . .
H26C H 0.575887 1.160673 0.857803 0.092 Uiso 1 1 calc R U . . .
C27A C 0.08494(15) 0.59827(12) 0.84722(7) 0.0275(4) Uani 1 1 d . . . . .
C28A C -0.07892(15) 0.53890(14) 0.84214(8) 0.0347(5) Uani 1 1 d . . . . .
H28A H -0.143207 0.526778 0.850027 0.042 Uiso 1 1 calc R U . . .
C29A C -0.05045(15) 0.50049(14) 0.80130(8) 0.0344(5) Uani 1 1 d . . . . .
H29A H -0.091355 0.456939 0.775715 0.041 Uiso 1 1 calc R U . . .
C30A C 0.11463(15) 0.51810(14) 0.76587(9) 0.0349(5) Uani 1 1 d . . . . .
H30A H 0.178572 0.567108 0.770831 0.042 Uiso 1 1 calc R U . . .
C31A C 0.07084(17) 0.51435(16) 0.70995(9) 0.0423(5) Uani 1 1 d . . . . .
H31A H 0.011183 0.463139 0.702983 0.063 Uiso 1 1 calc R U . . .
H31B H 0.116685 0.510023 0.685715 0.063 Uiso 1 1 calc R U . . .
H31C H 0.056970 0.567519 0.705788 0.063 Uiso 1 1 calc R U . . .
C32A C 0.13100(18) 0.43229(16) 0.77677(10) 0.0449(6) Uani 1 1 d . . . . .
H32A H 0.154941 0.436353 0.813047 0.067 Uiso 1 1 calc R U . . .
H32B H 0.178241 0.424058 0.754686 0.067 Uiso 1 1 calc R U . . .
H32C H 0.070094 0.382507 0.769442 0.067 Uiso 1 1 calc R U . . .
C33A C 0.00921(17) 0.65509(15) 0.92008(8) 0.0381(5) Uani 1 1 d . . . . .
H33A H 0.072422 0.705045 0.924499 0.046 Uiso 1 1 calc R U . . .
C34A C -0.0722(2) 0.69356(18) 0.91681(10) 0.0528(7) Uani 1 1 d . . . . .
H34A H -0.068600 0.724432 0.885821 0.079 Uiso 1 1 calc R U . . .
H34B H -0.064230 0.734436 0.947422 0.079 Uiso 1 1 calc R U . . .
H34C H -0.134879 0.645957 0.915144 0.079 Uiso 1 1 calc R U . . .
C35A C 0.00455(18) 0.59980(16) 0.96669(8) 0.0409(5) Uani 1 1 d . . . . .
H35A H -0.056226 0.549542 0.962741 0.061 Uiso 1 1 calc R U . . .
H35B H 0.008541 0.636049 0.998808 0.061 Uiso 1 1 calc R U . . .
H35C H 0.058422 0.579085 0.967797 0.061 Uiso 1 1 calc R U . . .
C36A C 0.16786(19) 0.76092(16) 0.75914(9) 0.0450(6) Uani 1 1 d . . . . .
H36A H 0.212786 0.760845 0.732919 0.054 Uiso 1 1 calc R U . . .
H36B H 0.121181 0.700179 0.757472 0.054 Uiso 1 1 calc R U . . .
C37A C 0.0511(2) 0.8026(2) 0.66398(12) 0.0675(8) Uani 1 1 d . . . . .
H37A H 0.105428 0.814321 0.642940 0.101 Uiso 1 1 calc R U . . .
H37B H 0.014754 0.839752 0.655305 0.101 Uiso 1 1 calc R U . . .
H37C H 0.009047 0.741026 0.657107 0.101 Uiso 1 1 calc R U . . .
C38A C -0.0119(2) 0.8081(3) 0.77373(15) 0.0809(10) Uani 1 1 d . . . . .
H38A H -0.047734 0.745095 0.772770 0.121 Uiso 1 1 calc R U . . .
H38B H -0.053403 0.836076 0.758162 0.121 Uiso 1 1 calc R U . . .
H38C H 0.009041 0.833010 0.809608 0.121 Uiso 1 1 calc R U . . .
C39A C 0.1742(2) 0.95056(17) 0.74558(12) 0.0604(7) Uani 1 1 d . . . . .
H39A H 0.191618 0.969115 0.782512 0.091 Uiso 1 1 calc R U . . .
H39B H 0.136984 0.983384 0.731163 0.091 Uiso 1 1 calc R U . . .
H39C H 0.232825 0.961830 0.728028 0.091 Uiso 1 1 calc R U . . .
C40A C 0.2051(2) 0.87609(15) 0.89278(9) 0.0462(6) Uani 1 1 d D . . . .
H40A H 0.217560 0.931537 0.876926 0.055 Uiso 1 1 calc R U . A 1
H40B H 0.134414 0.847236 0.891685 0.055 Uiso 1 1 calc R U . A 1
Si2A Si 0.25320(14) 0.90630(11) 0.96335(4) 0.0650(5) Uani 0.757(3) 1 d D . P B 1
C41A C 0.2030(4) 0.9832(3) 1.0003(2) 0.119(2) Uani 0.757(3) 1 d D . P B 1
H41A H 0.218259 1.037623 0.983811 0.178 Uiso 0.757(3) 1 calc R U P B 1
H41B H 0.232078 0.996236 1.036024 0.178 Uiso 0.757(3) 1 calc R U P B 1
H41C H 0.133099 0.954870 0.999753 0.178 Uiso 0.757(3) 1 calc R U P B 1
C42A C 0.2258(3) 0.8049(2) 1.00090(13) 0.0673(13) Uani 0.757(3) 1 d D . P B 1
H42A H 0.156495 0.779226 1.003698 0.101 Uiso 0.757(3) 1 calc R U P B 1
H42B H 0.260131 0.822137 1.035501 0.101 Uiso 0.757(3) 1 calc R U P B 1
H42C H 0.246871 0.761870 0.982622 0.101 Uiso 0.757(3) 1 calc R U P B 1
C43A C 0.3910(2) 0.9637(2) 0.97231(15) 0.0788(14) Uani 0.757(3) 1 d D . P B 1
H43A H 0.420541 0.929908 0.951550 0.118 Uiso 0.757(3) 1 calc R U P B 1
H43B H 0.413877 0.967667 1.008762 0.118 Uiso 0.757(3) 1 calc R U P B 1
H43C H 0.408768 1.022546 0.961178 0.118 Uiso 0.757(3) 1 calc R U P B 1
Si2B Si 0.2223(5) 0.8918(4) 0.96603(7) 0.0650(5) Uani 0.243(3) 1 d D . P B 2
C41B C 0.1183(6) 0.9034(7) 1.0018(4) 0.0788(14) Uani 0.243(3) 1 d D . P B 2
H41D H 0.099538 0.949587 0.988220 0.118 Uiso 0.243(3) 1 calc R U P B 2
H41E H 0.139137 0.918468 1.038689 0.118 Uiso 0.243(3) 1 calc R U P B 2
H41F H 0.063300 0.847916 0.996618 0.118 Uiso 0.243(3) 1 calc R U P B 2
C42B C 0.2554(9) 0.8024(6) 0.9970(5) 0.119(2) Uani 0.243(3) 1 d D . P B 2
H42D H 0.201742 0.746239 0.989617 0.178 Uiso 0.243(3) 1 calc R U P B 2
H42E H 0.268734 0.817450 1.034373 0.178 Uiso 0.243(3) 1 calc R U P B 2
H42F H 0.312673 0.797804 0.982717 0.178 Uiso 0.243(3) 1 calc R U P B 2
C43B C 0.3301(6) 0.9989(5) 0.9849(4) 0.0673(13) Uani 0.243(3) 1 d D . P B 2
H43D H 0.387894 0.993482 0.971905 0.101 Uiso 0.243(3) 1 calc R U P B 2
H43E H 0.340046 1.010831 1.022593 0.101 Uiso 0.243(3) 1 calc R U P B 2
H43F H 0.317282 1.047112 0.969977 0.101 Uiso 0.243(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 N2 72.50(6) . . ?
N1 Sc1 N3 72.49(6) . . ?
N1 Sc1 C36 132.82(7) . . ?
N1 Sc1 C40 116.30(7) . . ?
N2 Sc1 C36 99.30(7) . . ?
N2 Sc1 C40 103.77(7) . . ?
N3 Sc1 N2 142.47(5) . . ?
N3 Sc1 C36 94.62(7) . . ?
N3 Sc1 C40 103.46(7) . . ?
C40 Sc1 C36 110.80(8) . . ?
C36 Si1 C37 112.28(11) . . ?
C36 Si1 C38 115.04(11) . . ?
C36 Si1 C39 108.52(11) . . ?
C37 Si1 C38 104.28(12) . . ?
C37 Si1 C39 106.98(12) . . ?
C38 Si1 C39 109.41(11) . . ?
C40 Si2 C41 113.19(13) . . ?
C40 Si2 C42 109.90(11) . . ?
C40 Si2 C43 113.10(10) . . ?
C42 Si2 C41 107.59(18) . . ?
C43 Si2 C41 106.04(12) . . ?
C43 Si2 C42 106.64(16) . . ?
C11 N1 Sc1 121.59(12) . . ?
C11 N1 C12 116.82(14) . . ?
C12 N1 Sc1 121.58(11) . . ?
C4 N2 Sc1 115.94(11) . . ?
C18 N2 Sc1 128.35(12) . . ?
C18 N2 C4 115.55(15) . . ?
C5 N3 Sc1 116.48(11) . . ?
C27 N3 Sc1 123.15(12) . . ?
C27 N3 C5 119.22(14) . . ?
C18 N4 C20 109.38(16) . . ?
C18 N4 C21 124.96(16) . . ?
C20 N4 C21 125.63(18) . . ?
C18 N5 C19 109.15(17) . . ?
C18 N5 C24 124.15(16) . . ?
C19 N5 C24 126.43(16) . . ?
C27 N6 C29 109.29(15) . . ?
C27 N6 C30 125.66(15) . . ?
C29 N6 C30 124.95(16) . . ?
C27 N7 C28 109.37(15) . . ?
C27 N7 C33 123.53(15) . . ?
C28 N7 C33 126.04(15) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C10 122.20(18) . . ?
C10 C1 H1 118.9 . . ?
C1 C2 C3 118.61(17) . . ?
C1 C2 C14 121.69(19) . . ?
C3 C2 C14 119.67(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.94(18) . . ?
C4 C3 H3 119.5 . . ?
N2 C4 C11 114.73(15) . . ?
C3 C4 N2 125.81(17) . . ?
C3 C4 C11 119.45(16) . . ?
N3 C5 C12 114.52(15) . . ?
C6 C5 N3 126.10(15) . . ?
C6 C5 C12 119.36(16) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.85(16) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C17 120.25(17) . . ?
C8 C7 C6 118.61(16) . . ?
C8 C7 C17 121.12(17) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C13 122.43(17) . . ?
C13 C8 H8 118.8 . . ?
C10 C9 C13 110.82(15) . . ?
C10 C9 C15 110.36(15) . . ?
C10 C9 C16 108.45(16) . . ?
C13 C9 C15 110.09(16) . . ?
C16 C9 C13 108.25(15) . . ?
C16 C9 C15 108.80(17) . . ?
C1 C10 C9 121.50(17) . . ?
C11 C10 C1 118.39(17) . . ?
C11 C10 C9 120.00(16) . . ?
N1 C11 C4 114.50(15) . . ?
N1 C11 C10 125.12(16) . . ?
C10 C11 C4 120.37(16) . . ?
N1 C12 C5 114.62(15) . . ?
N1 C12 C13 124.70(15) . . ?
C13 C12 C5 120.68(16) . . ?
C8 C13 C9 122.20(16) . . ?
C12 C13 C8 117.98(16) . . ?
C12 C13 C9 119.72(16) . . ?
C2 C14 H14D 109.5 . . ?
C2 C14 H14E 109.5 . . ?
C2 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C9 C15 H15D 109.5 . . ?
C9 C15 H15E 109.5 . . ?
C9 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C9 C16 H16D 109.5 . . ?
C9 C16 H16E 109.5 . . ?
C9 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C7 C17 H17D 109.5 . . ?
C7 C17 H17E 109.5 . . ?
C7 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
N2 C18 N4 127.11(17) . . ?
N2 C18 N5 126.67(18) . . ?
N4 C18 N5 106.21(16) . . ?
N5 C19 H19 126.2 . . ?
C20 C19 N5 107.50(18) . . ?
C20 C19 H19 126.2 . . ?
N4 C20 H20 126.1 . . ?
C19 C20 N4 107.75(19) . . ?
C19 C20 H20 126.1 . . ?
N4 C21 H21 108.1 . . ?
N4 C21 C22 110.68(19) . . ?
N4 C21 C23 109.41(18) . . ?
C22 C21 H21 108.1 . . ?
C22 C21 C23 112.2(2) . . ?
C23 C21 H21 108.1 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N5 C24 H24 108.1 . . ?
N5 C24 C25 109.99(17) . . ?
N5 C24 C26 110.95(19) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 111.62(18) . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C24 C26 H26D 109.5 . . ?
C24 C26 H26E 109.5 . . ?
C24 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N6 C27 N3 128.07(16) . . ?
N7 C27 N3 125.25(16) . . ?
N7 C27 N6 106.40(15) . . ?
N7 C28 H28 126.3 . . ?
C29 C28 N7 107.39(16) . . ?
C29 C28 H28 126.3 . . ?
N6 C29 H29 126.2 . . ?
C28 C29 N6 107.55(17) . . ?
C28 C29 H29 126.2 . . ?
N6 C30 H30 108.3 . . ?
N6 C30 C31 111.12(16) . . ?
N6 C30 C32 109.13(16) . . ?
C31 C30 H30 108.3 . . ?
C31 C30 C32 111.60(17) . . ?
C32 C30 H30 108.3 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C30 C32 H32E 109.5 . . ?
C30 C32 H32F 109.5 . . ?
C30 C32 H32D 109.5 . . ?
H32E C32 H32F 109.5 . . ?
H32E C32 H32D 109.5 . . ?
H32F C32 H32D 109.5 . . ?
N7 C33 H33 108.3 . . ?
N7 C33 C34 110.41(17) . . ?
N7 C33 C35 109.16(16) . . ?
C34 C33 H33 108.3 . . ?
C34 C33 C35 112.25(18) . . ?
C35 C33 H33 108.3 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
Sc1 C36 H36C 105.8 . . ?
Sc1 C36 H36D 105.8 . . ?
Si1 C36 Sc1 125.98(11) . . ?
Si1 C36 H36C 105.8 . . ?
Si1 C36 H36D 105.8 . . ?
H36C C36 H36D 106.2 . . ?
Si1 C37 H37D 109.5 . . ?
Si1 C37 H37E 109.5 . . ?
Si1 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
Si1 C38 H38D 109.5 . . ?
Si1 C38 H38E 109.5 . . ?
Si1 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
Si1 C39 H39D 109.5 . . ?
Si1 C39 H39E 109.5 . . ?
Si1 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
Sc1 C40 H40C 107.0 . . ?
Sc1 C40 H40D 107.0 . . ?
Si2 C40 Sc1 121.40(10) . . ?
Si2 C40 H40C 107.0 . . ?
Si2 C40 H40D 107.0 . . ?
H40C C40 H40D 106.7 . . ?
Si2 C41 H41G 109.5 . . ?
Si2 C41 H41H 109.5 . . ?
Si2 C41 H41I 109.5 . . ?
H41G C41 H41H 109.5 . . ?
H41G C41 H41I 109.5 . . ?
H41H C41 H41I 109.5 . . ?
Si2 C42 H42G 109.5 . . ?
Si2 C42 H42H 109.5 . . ?
Si2 C42 H42I 109.5 . . ?
H42G C42 H42H 109.5 . . ?
H42G C42 H42I 109.5 . . ?
H42H C42 H42I 109.5 . . ?
Si2 C43 H43G 109.5 . . ?
Si2 C43 H43H 109.5 . . ?
Si2 C43 H43I 109.5 . . ?
H43G C43 H43H 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
N1A Sc1A N2A 72.45(7) . . ?
N1A Sc1A N3A 72.42(6) . . ?
N1A Sc1A C36A 138.10(8) . . ?
N1A Sc1A C40A 113.74(8) . . ?
N2A Sc1A C36A 98.65(8) . . ?
N2A Sc1A C40A 108.93(8) . . ?
N3A Sc1A N2A 139.34(6) . . ?
N3A Sc1A C36A 93.99(8) . . ?
N3A Sc1A C40A 103.48(8) . . ?
C40A Sc1A C36A 107.90(10) . . ?
C36A Si1A C37A 114.98(13) . . ?
C36A Si1A C38A 109.49(14) . . ?
C36A Si1A C39A 111.63(13) . . ?
C38A Si1A C37A 106.51(16) . . ?
C38A Si1A C39A 107.98(16) . . ?
C39A Si1A C37A 105.90(14) . . ?
C11A N1A Sc1A 121.85(12) . . ?
C11A N1A C12A 116.53(15) . . ?
C12A N1A Sc1A 121.34(12) . . ?
C4A N2A Sc1A 116.13(12) . . ?
C18A N2A Sc1A 128.15(14) . . ?
C18A N2A C4A 115.57(17) . . ?
C5A N3A Sc1A 116.71(12) . . ?
C27A N3A Sc1A 125.88(12) . . ?
C27A N3A C5A 117.32(15) . . ?
C18A N4A C20A 109.00(16) . . ?
C18A N4A C21A 124.86(16) . . ?
C20A N4A C21A 126.01(16) . . ?
C18A N5A C19A 109.17(16) . . ?
C18A N5A C24A 123.70(16) . . ?
C19A N5A C24A 126.99(16) . . ?
C27A N6A C29A 109.03(17) . . ?
C27A N6A C30A 124.59(17) . . ?
C29A N6A C30A 126.34(17) . . ?
C27A N7A C28A 109.01(17) . . ?
C27A N7A C33A 124.35(18) . . ?
C28A N7A C33A 126.55(18) . . ?
C2A C1A H1A 119.0 . . ?
C2A C1A C10A 122.0(2) . . ?
C10A C1A H1A 119.0 . . ?
C1A C2A C3A 118.50(19) . . ?
C1A C2A C14A 120.7(2) . . ?
C3A C2A C14A 120.8(2) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A C2A 121.52(18) . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A N2A 126.68(17) . . ?
C3A C4A C11A 118.79(19) . . ?
C11A C4A N2A 114.53(17) . . ?
N3A C5A C12A 113.97(15) . . ?
C6A C5A N3A 126.86(17) . . ?
C6A C5A C12A 119.16(16) . . ?
C5A C6A H6A 119.7 . . ?
C5A C6A C7A 120.63(17) . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A C17A 120.09(17) . . ?
C8A C7A C6A 119.24(16) . . ?
C8A C7A C17A 120.67(17) . . ?
C7A C8A H8A 119.1 . . ?
C7A C8A C13A 121.82(17) . . ?
C13A C8A H8A 119.1 . . ?
C10A C9A C16A 106.98(16) . . ?
C13A C9A C10A 109.95(15) . . ?
C13A C9A C16A 107.45(17) . . ?
C15A C9A C10A 111.70(17) . . ?
C15A C9A C13A 111.46(16) . . ?
C15A C9A C16A 109.11(18) . . ?
C1A C10A C9A 123.02(17) . . ?
C11A C10A C1A 118.25(17) . . ?
C11A C10A C9A 118.42(17) . . ?
N1A C11A C4A 114.65(17) . . ?
N1A C11A C10A 124.46(17) . . ?
C10A C11A C4A 120.88(18) . . ?
N1A C12A C5A 114.71(16) . . ?
N1A C12A C13A 124.54(17) . . ?
C13A C12A C5A 120.74(16) . . ?
C8A C13A C9A 122.86(16) . . ?
C12A C13A C8A 118.37(17) . . ?
C12A C13A C9A 118.61(16) . . ?
C2A C14A H14A 109.5 . . ?
C2A C14A H14C 109.5 . . ?
C2A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14C C14A H14B 109.5 . . ?
C9A C15A H15A 109.5 . . ?
C9A C15A H15B 109.5 . . ?
C9A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C9A C16A H16A 109.5 . . ?
C9A C16A H16B 109.5 . . ?
C9A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7A C17A H17A 109.5 . . ?
C7A C17A H17B 109.5 . . ?
C7A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N4A C18A N2A 127.41(17) . . ?
N5A C18A N2A 126.00(17) . . ?
N5A C18A N4A 106.58(15) . . ?
N5A C19A H19A 126.2 . . ?
C20A C19A N5A 107.64(17) . . ?
C20A C19A H19A 126.2 . . ?
N4A C20A H20A 126.2 . . ?
C19A C20A N4A 107.60(17) . . ?
C19A C20A H20A 126.2 . . ?
N4A C21A H21A 108.0 . . ?
N4A C21A C22A 110.50(19) . . ?
N4A C21A C23A 109.43(19) . . ?
C22A C21A H21A 108.0 . . ?
C23A C21A H21A 108.0 . . ?
C23A C21A C22A 112.7(2) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N5A C24A H24A 107.8 . . ?
N5A C24A C25A 110.27(19) . . ?
N5A C24A C26A 110.14(19) . . ?
C25A C24A H24A 107.8 . . ?
C25A C24A C26A 112.9(2) . . ?
C26A C24A H24A 107.8 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N6A C27A N3A 126.83(18) . . ?
N7A C27A N3A 126.23(18) . . ?
N7A C27A N6A 106.84(17) . . ?
N7A C28A H28A 126.2 . . ?
C29A C28A N7A 107.64(18) . . ?
C29A C28A H28A 126.2 . . ?
N6A C29A H29A 126.3 . . ?
C28A C29A N6A 107.48(19) . . ?
C28A C29A H29A 126.3 . . ?
N6A C30A H30A 107.9 . . ?
N6A C30A C31A 110.40(17) . . ?
N6A C30A C32A 110.10(18) . . ?
C31A C30A H30A 107.9 . . ?
C31A C30A C32A 112.47(18) . . ?
C32A C30A H30A 107.9 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N7A C33A H33A 108.0 . . ?
N7A C33A C34A 110.21(19) . . ?
N7A C33A C35A 109.73(18) . . ?
C34A C33A H33A 108.0 . . ?
C34A C33A C35A 112.68(18) . . ?
C35A C33A H33A 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
Sc1A C36A H36A 106.1 . . ?
Sc1A C36A H36B 106.1 . . ?
Si1A C36A Sc1A 124.71(13) . . ?
Si1A C36A H36A 106.1 . . ?
Si1A C36A H36B 106.1 . . ?
H36A C36A H36B 106.3 . . ?
Si1A C37A H37A 109.5 . . ?
Si1A C37A H37B 109.5 . . ?
Si1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si1A C38A H38A 109.5 . . ?
Si1A C38A H38B 109.5 . . ?
Si1A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
Si1A C39A H39A 109.5 . . ?
Si1A C39A H39B 109.5 . . ?
Si1A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Sc1A C40A H40A 107.0 . . ?
Sc1A C40A H40B 107.0 . . ?
H40A C40A H40B 106.7 . . ?
Si2A C40A Sc1A 121.32(14) . . ?
Si2A C40A H40A 107.0 . . ?
Si2A C40A H40B 107.0 . . ?
Si2B C40A Sc1A 126.8(3) . . ?
C40A Si2A C41A 114.6(2) . . ?
C40A Si2A C42A 112.01(16) . . ?
C40A Si2A C43A 112.29(17) . . ?
C41A Si2A C42A 106.00(12) . . ?
C41A Si2A C43A 105.79(12) . . ?
C42A Si2A C43A 105.42(11) . . ?
Si2A C41A H41A 109.5 . . ?
Si2A C41A H41B 109.5 . . ?
Si2A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si2A C42A H42A 109.5 . . ?
Si2A C42A H42B 109.5 . . ?
Si2A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si2A C43A H43A 109.5 . . ?
Si2A C43A H43B 109.5 . . ?
Si2A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40A Si2B C41B 117.6(5) . . ?
C40A Si2B C42B 114.1(6) . . ?
C40A Si2B C43B 106.7(4) . . ?
C42B Si2B C41B 105.81(15) . . ?
C43B Si2B C41B 105.88(15) . . ?
C43B Si2B C42B 105.88(15) . . ?
Si2B C41B H41D 109.5 . . ?
Si2B C41B H41E 109.5 . . ?
Si2B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si2B C42B H42D 109.5 . . ?
Si2B C42B H42E 109.5 . . ?
Si2B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
Si2B C43B H43D 109.5 . . ?
Si2B C43B H43E 109.5 . . ?
Si2B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 2.1311(16) . ?
Sc1 N2 2.2557(17) . ?
Sc1 N3 2.2510(17) . ?
Sc1 C36 2.292(2) . ?
Sc1 C40 2.267(2) . ?
Si1 C36 1.837(2) . ?
Si1 C37 1.888(2) . ?
Si1 C38 1.894(3) . ?
Si1 C39 1.897(2) . ?
Si2 C40 1.845(2) . ?
Si2 C41 1.891(3) . ?
Si2 C42 1.877(3) . ?
Si2 C43 1.874(2) . ?
N1 C11 1.388(2) . ?
N1 C12 1.391(2) . ?
N2 C4 1.420(2) . ?
N2 C18 1.360(2) . ?
N3 C5 1.416(2) . ?
N3 C27 1.366(2) . ?
N4 C18 1.360(3) . ?
N4 C20 1.386(3) . ?
N4 C21 1.480(3) . ?
N5 C18 1.363(2) . ?
N5 C19 1.391(3) . ?
N5 C24 1.483(3) . ?
N6 C27 1.361(2) . ?
N6 C29 1.393(2) . ?
N6 C30 1.480(2) . ?
N7 C27 1.359(2) . ?
N7 C28 1.394(2) . ?
N7 C33 1.487(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C10 1.413(3) . ?
C2 C3 1.407(3) . ?
C2 C14 1.519(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 C11 1.426(3) . ?
C5 C6 1.397(2) . ?
C5 C12 1.424(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(3) . ?
C7 C8 1.397(3) . ?
C7 C17 1.523(3) . ?
C8 H8 0.9300 . ?
C8 C13 1.407(3) . ?
C9 C10 1.540(3) . ?
C9 C13 1.545(3) . ?
C9 C15 1.552(3) . ?
C9 C16 1.545(3) . ?
C10 C11 1.398(3) . ?
C12 C13 1.406(2) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.337(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.526(3) . ?
C21 C23 1.528(3) . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.527(3) . ?
C24 C26 1.524(3) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.341(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.520(3) . ?
C30 C32 1.525(3) . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C32 H32D 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.522(3) . ?
C33 C35 1.528(3) . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C41 H41G 0.9600 . ?
C41 H41H 0.9600 . ?
C41 H41I 0.9600 . ?
C42 H42G 0.9600 . ?
C42 H42H 0.9600 . ?
C42 H42I 0.9600 . ?
C43 H43G 0.9600 . ?
C43 H43H 0.9600 . ?
C43 H43I 0.9600 . ?
Sc1A N1A 2.1278(17) . ?
Sc1A N2A 2.2552(19) . ?
Sc1A N3A 2.2403(18) . ?
Sc1A C36A 2.295(2) . ?
Sc1A C40A 2.261(2) . ?
Si1A C36A 1.829(2) . ?
Si1A C37A 1.886(3) . ?
Si1A C38A 1.879(3) . ?
Si1A C39A 1.881(3) . ?
N1A C11A 1.387(3) . ?
N1A C12A 1.388(2) . ?
N2A C4A 1.422(3) . ?
N2A C18A 1.365(2) . ?
N3A C5A 1.418(2) . ?
N3A C27A 1.368(3) . ?
N4A C18A 1.360(2) . ?
N4A C20A 1.391(2) . ?
N4A C21A 1.482(3) . ?
N5A C18A 1.359(2) . ?
N5A C19A 1.387(2) . ?
N5A C24A 1.486(3) . ?
N6A C27A 1.357(3) . ?
N6A C29A 1.391(3) . ?
N6A C30A 1.484(3) . ?
N7A C27A 1.357(3) . ?
N7A C28A 1.389(3) . ?
N7A C33A 1.480(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.397(3) . ?
C1A C10A 1.407(3) . ?
C2A C3A 1.403(3) . ?
C2A C14A 1.520(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.393(3) . ?
C4A C11A 1.422(3) . ?
C5A C6A 1.398(3) . ?
C5A C12A 1.424(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.409(3) . ?
C7A C8A 1.392(3) . ?
C7A C17A 1.519(3) . ?
C8A H8A 0.9300 . ?
C8A C13A 1.408(3) . ?
C9A C10A 1.546(3) . ?
C9A C13A 1.540(3) . ?
C9A C15A 1.534(3) . ?
C9A C16A 1.553(3) . ?
C10A C11A 1.402(3) . ?
C12A C13A 1.404(3) . ?
C14A H14A 0.9600 . ?
C14A H14C 0.9600 . ?
C14A H14B 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.339(3) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9800 . ?
C21A C22A 1.525(4) . ?
C21A C23A 1.521(4) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9800 . ?
C24A C25A 1.512(4) . ?
C24A C26A 1.523(4) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.341(3) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9800 . ?
C30A C31A 1.518(3) . ?
C30A C32A 1.527(3) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9800 . ?
C33A C34A 1.528(3) . ?
C33A C35A 1.529(3) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40A Si2A 1.860(3) . ?
C40A Si2B 1.862(3) . ?
Si2A C41A 1.882(2) . ?
Si2A C42A 1.886(2) . ?
Si2A C43A 1.888(3) . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
Si2B C41B 1.885(3) . ?
Si2B C42B 1.884(3) . ?
Si2B C43B 1.883(3) . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 N1 C11 C4 -8.6(2) . . . . ?
Sc1 N1 C11 C10 172.72(14) . . . . ?
Sc1 N1 C12 C5 6.6(2) . . . . ?
Sc1 N1 C12 C13 -174.05(13) . . . . ?
Sc1 N2 C4 C3 -175.51(15) . . . . ?
Sc1 N2 C4 C11 4.07(19) . . . . ?
Sc1 N2 C18 N4 -93.5(2) . . . . ?
Sc1 N2 C18 N5 85.0(2) . . . . ?
Sc1 N3 C5 C6 178.85(14) . . . . ?
Sc1 N3 C5 C12 -0.01(19) . . . . ?
Sc1 N3 C27 N6 96.4(2) . . . . ?
Sc1 N3 C27 N7 -76.8(2) . . . . ?
N1 C12 C13 C8 -176.71(17) . . . . ?
N1 C12 C13 C9 6.8(3) . . . . ?
N2 C4 C11 N1 2.4(2) . . . . ?
N2 C4 C11 C10 -178.85(16) . . . . ?
N3 C5 C6 C7 -179.07(17) . . . . ?
N3 C5 C12 N1 -3.9(2) . . . . ?
N3 C5 C12 C13 176.69(15) . . . . ?
N5 C19 C20 N4 0.0(2) . . . . ?
N7 C28 C29 N6 -0.3(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C10 C11 N1 179.28(17) . . . . ?
C1 C10 C11 C4 0.7(3) . . . . ?
C2 C1 C10 C9 -177.65(18) . . . . ?
C2 C1 C10 C11 -1.4(3) . . . . ?
C2 C3 C4 N2 177.91(18) . . . . ?
C2 C3 C4 C11 -1.7(3) . . . . ?
C3 C4 C11 N1 -177.96(16) . . . . ?
C3 C4 C11 C10 0.8(3) . . . . ?
C4 N2 C18 N4 81.6(2) . . . . ?
C4 N2 C18 N5 -99.9(2) . . . . ?
C5 N3 C27 N6 -70.9(2) . . . . ?
C5 N3 C27 N7 115.94(19) . . . . ?
C5 C6 C7 C8 2.3(3) . . . . ?
C5 C6 C7 C17 -176.26(17) . . . . ?
C5 C12 C13 C8 2.6(3) . . . . ?
C5 C12 C13 C9 -173.89(16) . . . . ?
C6 C5 C12 N1 177.12(16) . . . . ?
C6 C5 C12 C13 -2.3(3) . . . . ?
C6 C7 C8 C13 -2.0(3) . . . . ?
C7 C8 C13 C9 175.91(17) . . . . ?
C7 C8 C13 C12 -0.5(3) . . . . ?
C9 C10 C11 N1 -4.4(3) . . . . ?
C9 C10 C11 C4 177.07(16) . . . . ?
C10 C1 C2 C3 0.5(3) . . . . ?
C10 C1 C2 C14 178.7(2) . . . . ?
C10 C9 C13 C8 166.41(17) . . . . ?
C10 C9 C13 C12 -17.3(2) . . . . ?
C11 N1 C12 C5 -172.69(15) . . . . ?
C11 N1 C12 C13 6.6(3) . . . . ?
C12 N1 C11 C4 170.67(15) . . . . ?
C12 N1 C11 C10 -8.0(3) . . . . ?
C12 C5 C6 C7 -0.3(3) . . . . ?
C13 C9 C10 C1 -167.59(17) . . . . ?
C13 C9 C10 C11 16.2(2) . . . . ?
C14 C2 C3 C4 -177.24(19) . . . . ?
C15 C9 C10 C1 -45.4(2) . . . . ?
C15 C9 C10 C11 138.38(18) . . . . ?
C15 C9 C13 C8 44.0(2) . . . . ?
C15 C9 C13 C12 -139.64(18) . . . . ?
C16 C9 C10 C1 73.7(2) . . . . ?
C16 C9 C10 C11 -102.5(2) . . . . ?
C16 C9 C13 C8 -74.8(2) . . . . ?
C16 C9 C13 C12 101.5(2) . . . . ?
C17 C7 C8 C13 176.60(18) . . . . ?
C18 N2 C4 C3 8.7(3) . . . . ?
C18 N2 C4 C11 -171.67(16) . . . . ?
C18 N4 C20 C19 0.0(2) . . . . ?
C18 N4 C21 C22 124.3(2) . . . . ?
C18 N4 C21 C23 -111.6(2) . . . . ?
C18 N5 C19 C20 0.0(2) . . . . ?
C18 N5 C24 C25 91.9(2) . . . . ?
C18 N5 C24 C26 -144.11(19) . . . . ?
C19 N5 C18 N2 -178.76(18) . . . . ?
C19 N5 C18 N4 0.0(2) . . . . ?
C19 N5 C24 C25 -81.5(2) . . . . ?
C19 N5 C24 C26 42.4(3) . . . . ?
C20 N4 C18 N2 178.75(18) . . . . ?
C20 N4 C18 N5 0.0(2) . . . . ?
C20 N4 C21 C22 -58.1(3) . . . . ?
C20 N4 C21 C23 66.0(3) . . . . ?
C21 N4 C18 N2 -3.3(3) . . . . ?
C21 N4 C18 N5 177.92(18) . . . . ?
C21 N4 C20 C19 -177.92(19) . . . . ?
C24 N5 C18 N2 6.8(3) . . . . ?
C24 N5 C18 N4 -174.37(16) . . . . ?
C24 N5 C19 C20 174.23(19) . . . . ?
C27 N3 C5 C6 -13.0(3) . . . . ?
C27 N3 C5 C12 168.11(16) . . . . ?
C27 N6 C29 C28 -0.2(2) . . . . ?
C27 N6 C30 C31 -123.3(2) . . . . ?
C27 N6 C30 C32 113.2(2) . . . . ?
C27 N7 C28 C29 0.7(2) . . . . ?
C27 N7 C33 C34 150.35(18) . . . . ?
C27 N7 C33 C35 -85.8(2) . . . . ?
C28 N7 C27 N3 173.54(17) . . . . ?
C28 N7 C27 N6 -0.9(2) . . . . ?
C28 N7 C33 C34 -42.7(3) . . . . ?
C28 N7 C33 C35 81.1(2) . . . . ?
C29 N6 C27 N3 -173.51(17) . . . . ?
C29 N6 C27 N7 0.7(2) . . . . ?
C29 N6 C30 C31 60.9(2) . . . . ?
C29 N6 C30 C32 -62.6(2) . . . . ?
C30 N6 C27 N3 10.1(3) . . . . ?
C30 N6 C27 N7 -175.72(16) . . . . ?
C30 N6 C29 C28 176.19(17) . . . . ?
C33 N7 C27 N3 -17.6(3) . . . . ?
C33 N7 C27 N6 167.99(16) . . . . ?
C33 N7 C28 C29 -167.77(18) . . . . ?
C37 Si1 C36 Sc1 42.30(17) . . . . ?
C38 Si1 C36 Sc1 161.35(12) . . . . ?
C39 Si1 C36 Sc1 -75.74(15) . . . . ?
C41 Si2 C40 Sc1 -164.65(13) . . . . ?
C42 Si2 C40 Sc1 75.03(19) . . . . ?
C43 Si2 C40 Sc1 -44.02(15) . . . . ?
Sc1A N1A C11A C4A -7.3(2) . . . . ?
Sc1A N1A C11A C10A 174.35(14) . . . . ?
Sc1A N1A C12A C5A 9.3(2) . . . . ?
Sc1A N1A C12A C13A -172.05(13) . . . . ?
Sc1A N2A C4A C3A -179.26(15) . . . . ?
Sc1A N2A C4A C11A 1.1(2) . . . . ?
Sc1A N2A C18A N4A -95.5(2) . . . . ?
Sc1A N2A C18A N5A 82.8(3) . . . . ?
Sc1A N3A C5A C6A 175.93(15) . . . . ?
Sc1A N3A C5A C12A -4.2(2) . . . . ?
Sc1A N3A C27A N6A 90.6(2) . . . . ?
Sc1A N3A C27A N7A -85.4(2) . . . . ?
Sc1A C40A Si2A C41A 177.86(16) . . . . ?
Sc1A C40A Si2A C42A -61.3(2) . . . . ?
Sc1A C40A Si2A C43A 57.1(2) . . . . ?
Sc1A C40A Si2B C41B -142.7(4) . . . . ?
Sc1A C40A Si2B C42B -17.9(5) . . . . ?
Sc1A C40A Si2B C43B 98.7(4) . . . . ?
N1A C12A C13A C8A -178.27(16) . . . . ?
N1A C12A C13A C9A 6.2(3) . . . . ?
N2A C4A C11A N1A 3.6(2) . . . . ?
N2A C4A C11A C10A -177.97(16) . . . . ?
N3A C5A C6A C7A -178.62(17) . . . . ?
N3A C5A C12A N1A -2.8(2) . . . . ?
N3A C5A C12A C13A 178.55(16) . . . . ?
N5A C19A C20A N4A -0.2(2) . . . . ?
N7A C28A C29A N6A 0.0(2) . . . . ?
C1A C2A C3A C4A -1.0(3) . . . . ?
C1A C10A C11A N1A 175.78(17) . . . . ?
C1A C10A C11A C4A -2.5(3) . . . . ?
C2A C1A C10A C9A -172.62(18) . . . . ?
C2A C1A C10A C11A 0.9(3) . . . . ?
C2A C3A C4A N2A 179.81(18) . . . . ?
C2A C3A C4A C11A -0.6(3) . . . . ?
C3A C4A C11A N1A -176.08(16) . . . . ?
C3A C4A C11A C10A 2.4(3) . . . . ?
C4A N2A C18A N4A 89.2(3) . . . . ?
C4A N2A C18A N5A -92.5(2) . . . . ?
C5A N3A C27A N6A -85.9(2) . . . . ?
C5A N3A C27A N7A 98.1(2) . . . . ?
C5A C6A C7A C8A -0.2(3) . . . . ?
C5A C6A C7A C17A 179.37(17) . . . . ?
C5A C12A C13A C8A 0.3(3) . . . . ?
C5A C12A C13A C9A -175.28(16) . . . . ?
C6A C5A C12A N1A 177.05(16) . . . . ?
C6A C5A C12A C13A -1.6(3) . . . . ?
C6A C7A C8A C13A -1.2(3) . . . . ?
C7A C8A C13A C9A 176.51(17) . . . . ?
C7A C8A C13A C12A 1.2(3) . . . . ?
C9A C10A C11A N1A -10.4(3) . . . . ?
C9A C10A C11A C4A 171.31(16) . . . . ?
C10A C1A C2A C3A 0.9(3) . . . . ?
C10A C1A C2A C14A -179.1(2) . . . . ?
C10A C9A C13A C8A 158.90(17) . . . . ?
C10A C9A C13A C12A -25.8(2) . . . . ?
C11A N1A C12A C5A -164.68(15) . . . . ?
C11A N1A C12A C13A 13.9(3) . . . . ?
C12A N1A C11A C4A 166.72(15) . . . . ?
C12A N1A C11A C10A -11.7(3) . . . . ?
C12A C5A C6A C7A 1.6(3) . . . . ?
C13A C9A C10A C1A -158.75(17) . . . . ?
C13A C9A C10A C11A 27.8(2) . . . . ?
C14A C2A C3A C4A 178.9(2) . . . . ?
C15A C9A C10A C1A -34.5(3) . . . . ?
C15A C9A C10A C11A 152.04(18) . . . . ?
C15A C9A C13A C8A 34.5(2) . . . . ?
C15A C9A C13A C12A -150.21(18) . . . . ?
C16A C9A C10A C1A 84.9(2) . . . . ?
C16A C9A C10A C11A -88.6(2) . . . . ?
C16A C9A C13A C8A -85.0(2) . . . . ?
C16A C9A C13A C12A 90.3(2) . . . . ?
C17A C7A C8A C13A 179.22(17) . . . . ?
C18A N2A C4A C3A -3.4(3) . . . . ?
C18A N2A C4A C11A 176.98(16) . . . . ?
C18A N4A C20A C19A -0.3(2) . . . . ?
C18A N4A C21A C22A 124.1(2) . . . . ?
C18A N4A C21A C23A -111.3(2) . . . . ?
C18A N5A C19A C20A 0.6(2) . . . . ?
C18A N5A C24A C25A -135.6(2) . . . . ?
C18A N5A C24A C26A 99.2(2) . . . . ?
C19A N5A C18A N2A -179.4(2) . . . . ?
C19A N5A C18A N4A -0.8(2) . . . . ?
C19A N5A C24A C25A 49.2(3) . . . . ?
C19A N5A C24A C26A -76.0(3) . . . . ?
C20A N4A C18A N2A 179.2(2) . . . . ?
C20A N4A C18A N5A 0.7(2) . . . . ?
C20A N4A C21A C22A -60.4(3) . . . . ?
C20A N4A C21A C23A 64.2(3) . . . . ?
C21A N4A C18A N2A -4.6(4) . . . . ?
C21A N4A C18A N5A 176.8(2) . . . . ?
C21A N4A C20A C19A -176.4(2) . . . . ?
C24A N5A C18A N2A 4.7(3) . . . . ?
C24A N5A C18A N4A -176.75(19) . . . . ?
C24A N5A C19A C20A 176.4(2) . . . . ?
C27A N3A C5A C6A -7.3(3) . . . . ?
C27A N3A C5A C12A 172.56(16) . . . . ?
C27A N6A C29A C28A 0.6(2) . . . . ?
C27A N6A C30A C31A -134.4(2) . . . . ?
C27A N6A C30A C32A 100.8(2) . . . . ?
C27A N7A C28A C29A -0.6(2) . . . . ?
C27A N7A C33A C34A 140.8(2) . . . . ?
C27A N7A C33A C35A -94.5(2) . . . . ?
C28A N7A C27A N3A 177.59(18) . . . . ?
C28A N7A C27A N6A 1.0(2) . . . . ?
C28A N7A C33A C34A -43.1(3) . . . . ?
C28A N7A C33A C35A 81.5(3) . . . . ?
C29A N6A C27A N3A -177.55(18) . . . . ?
C29A N6A C27A N7A -0.9(2) . . . . ?
C29A N6A C30A C31A 43.0(3) . . . . ?
C29A N6A C30A C32A -81.7(2) . . . . ?
C30A N6A C27A N3A 0.3(3) . . . . ?
C30A N6A C27A N7A 176.89(17) . . . . ?
C30A N6A C29A C28A -177.21(19) . . . . ?
C33A N7A C27A N3A -5.8(3) . . . . ?
C33A N7A C27A N6A 177.56(17) . . . . ?
C33A N7A C28A C29A -177.13(19) . . . . ?
C37A Si1A C36A Sc1A 169.03(15) . . . . ?
C38A Si1A C36A Sc1A -71.1(2) . . . . ?
C39A Si1A C36A Sc1A 48.4(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.447 -0.610 1451.3 254.7 '5 C7H8'
2 0.333 0.661 0.753 8.3 0.0 ?
3 0.667 0.339 0.247 8.3 0.0 ?
